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ChemSpider 2D Image | MFCD02057359 | C17H18O5

MFCD02057359

  • Molecular FormulaC17H18O5
  • Average mass302.322 Da
  • Monoisotopic mass302.115417 Da
  • ChemSpider ID2068890

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

[(4-Oxo-1,2,3,4-tétrahydrocyclopenta[c]chromén-7-yl)oxy]acétate d'isopropyle [French] [ACD/IUPAC Name]
Acetic acid, 2-[(1,2,3,4-tetrahydro-4-oxobenzo[b]cyclopenta[d]pyran-7-yl)oxy]-, 1-methylethyl ester [ACD/Index Name]
ISOPROPYL ((4-OXO-1,2,3,4-TETRAHYDROCYCLOPENTA(C)CHROMEN-7-YL)OXY)ACETATE
Isopropyl [(4-oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-7-yl)oxy]acetate [ACD/IUPAC Name]
Isopropyl-[(4-oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-7-yl)oxy]acetat [German] [ACD/IUPAC Name]
MFCD02057359
(4-Oxo-1,2,3,4-tetrahydro-cyclopenta[c]chromen-7-yloxy)-acetic acid isopropyl ester
307548-70-5 [RN]
AC1MDGTC
AC1Q1QIT
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BIM-0031228.P001 [DBID]
CBMicro_031277 [DBID]
EU-0010571 [DBID]
MixCom6_001581 [DBID]
ZINC04027759 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.3±0.1 g/cm3
    Boiling Point: 468.9±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.1±3.0 kJ/mol
    Flash Point: 208.5±28.8 °C
    Index of Refraction: 1.573
    Molar Refractivity: 78.5±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.99
    ACD/LogD (pH 5.5): 3.09
    ACD/BCF (pH 5.5): 131.91
    ACD/KOC (pH 5.5): 1146.32
    ACD/LogD (pH 7.4): 3.09
    ACD/BCF (pH 7.4): 131.91
    ACD/KOC (pH 7.4): 1146.32
    Polar Surface Area: 62 Å2
    Polarizability: 31.1±0.5 10-24cm3
    Surface Tension: 49.4±5.0 dyne/cm
    Molar Volume: 238.1±5.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  425.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  157.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.72E-008  (Modified Grain method)
    Subcooled liquid VP: 1.98E-006 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  23.16
       log Kow used: 3.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.518 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.76E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.498E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.17  (KowWin est)
  Log Kaw used:  -6.143  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.313
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0839
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7534  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9466  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7788
   Biowin6 (MITI Non-Linear Model):   0.8102
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4125
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000264 Pa (1.98E-006 mm Hg)
  Log Koa (Koawin est  ): 9.313
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0114 
       Octanol/air (Koa) model:  0.000505 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.291 
       Mackay model           :  0.476 
       Octanol/air (Koa) model:  0.0388 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 138.4303 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.927 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =  1064.699951 E-17 cm3/molecule-sec
      Half-Life =     0.001 Days (at 7E11 mol/cm3)
      Half-Life =      1.550 Min
   Fraction sorbed to airborne particulates (phi): 0.384 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  617.3
      Log Koc:  2.790 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.744 (BCF = 55.48)
       log Kow used: 3.17 (estimated)

 Volatilization from Water:
    Henry LC:  1.76E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.784E+004  hours   (2410 days)
    Half-Life from Model Lake : 6.312E+005  hours   (2.63E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               7.43  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.29  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00266         0.0255       1000       
   Water     25.2            360          1000       
   Soil      74.2            720          1000       
   Sediment  0.581           3.24e+003    0          
     Persistence Time: 460 hr

    Click to predict properties on the Chemicalize site


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